[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate

C21H18O5 — CID 7785455

IUPAC[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate
SMILESCCCc1ccc(C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C21H18O5/c1-2-5-14-8-10-15(11-9-14)18(22)13-25-20(23)17-12-16-6-3-4-7-19(16)26-21(17)24/h3-4,6-12H,2,5,13H2,1H3
InChIKeyPFAZPKVSWUPSFP-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.79
Rot. Bonds6

About [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate

[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate (PubChem CID 7785455) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate
PubChem CID7785455
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate
SMILESCCCc1ccc(C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C21H18O5/c1-2-5-14-8-10-15(11-9-14)18(22)13-25-20(23)17-12-16-6-3-4-7-19(16)26-21(17)24/h3-4,6-12H,2,5,13H2,1H3
InChIKeyPFAZPKVSWUPSFP-UHFFFAOYSA-N
XLogP3.79
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-propylphenyl)ethyl] 1-benzofuran-2-carboxylate
CID 7210520
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 1280548
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290380
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2356268
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate (CID 7785455) is [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate is CCCc1ccc(C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate?
The InChIKey is PFAZPKVSWUPSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-2-5-14-8-10-15(11-9-14)18(22)13-25-20(23)17-12-16-6-3-4-7-19(16)26-21(17)24/h3-4,6-12H,2,5,13H2,1H3.
What are the key properties of [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate?
[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).